5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane

C22H26F3N9O — CID 158877360

IUPAC5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane
SMILESC.Cc1n[nH]c(C)c1-c1cnn(C2(CC#N)CN(c3cnc(C(=O)N[C@@H](C)C(F)(F)F)cn3)C2)c1
InChIInChI=1S/C21H22F3N9O.CH4/c1-12-18(13(2)31-30-12)15-6-28-33(9-15)20(4-5-25)10-32(11-20)17-8-26-16(7-27-17)19(34)29-14(3)21(22,23)24;/h6-9,14H,4,10-11H2,1-3H3,(H,29,34)(H,30,31);1H4/t14-;/m0./s1
InChIKeyJCPHOYUXRFPSAA-UQKRIMTDSA-N
MW489.51 g/mol
LogP3.13
Rot. Bonds6

About 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane

5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane (PubChem CID 158877360) has the molecular formula C22H26F3N9O and a molecular weight of 489.51 g/mol. Its IUPAC name is 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane.

Molecular Properties

Compound Name5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane
PubChem CID158877360
Molecular FormulaC22H26F3N9O
Molecular Weight489.51 g/mol
Exact Mass489.22
IUPAC Name5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane
SMILESC.Cc1n[nH]c(C)c1-c1cnn(C2(CC#N)CN(c3cnc(C(=O)N[C@@H](C)C(F)(F)F)cn3)C2)c1
InChIInChI=1S/C21H22F3N9O.CH4/c1-12-18(13(2)31-30-12)15-6-28-33(9-15)20(4-5-25)10-32(11-20)17-8-26-16(7-27-17)19(34)29-14(3)21(22,23)24;/h6-9,14H,4,10-11H2,1-3H3,(H,29,34)(H,30,31);1H4/t14-;/m0./s1
InChIKeyJCPHOYUXRFPSAA-UQKRIMTDSA-N
XLogP3.13
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane?
The IUPAC name of 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane (CID 158877360) is 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane.
What is the SMILES notation for 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane?
The canonical SMILES for 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane is C.Cc1n[nH]c(C)c1-c1cnn(C2(CC#N)CN(c3cnc(C(=O)N[C@@H](C)C(F)(F)F)cn3)C2)c1.
What is the InChIKey of 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane?
The InChIKey is JCPHOYUXRFPSAA-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H22F3N9O.CH4/c1-12-18(13(2)31-30-12)15-6-28-33(9-15)20(4-5-25)10-32(11-20)17-8-26-16(7-27-17)19(34)29-14(3)21(22,23)24;/h6-9,14H,4,10-11H2,1-3H3,(H,29,34)(H,30,31);1H4/t14-;/m0./s1.
What are the key properties of 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane?
5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane has a molecular weight of 489.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazine-2-carboxamide;methane is sourced from PubChem (CID 158877360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).